[gmx-users] potential energy is from energy mimization

Rj rajiv at kaist.ac.kr
Thu Mar 19 02:43:02 CET 2015


Dear gmx,


I am simulation a kinase protein which has (~1200 aa) length. When I energy minimize the protein with default em file from Justin A. Lemku tutorial. i have got the following output. 


writing lowest energy coordinates.


Steepest Descents converged to Fmax < 1000 in 1162 steps
Potential Energy  = -4.6686910e+06
Maximum force     =  9.6213324e+02 on atom 10673
Norm of force     =  1.6875889e+01

After i plot the potential and through " gmx energy -f em.edr -o potential.xvg " by selecting potential (15) and 0, i end up with following results..
Energy                      Average   Err.Est.       RMSD  Tot-Drift
-------------------------------------------------------------------------------
Potential                1.97914e+09      2e+09 5.83904e+10 -1.18272e+10  (kJ/mol)




When i try to see this value in xmgrace plot, i ccouldnt see any plot. Doesnt mean my system is not relaxed well? Should i need to increase the steps of em ? if so, how do i ? Thanks.


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